2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid

C99H99Br3N6O15S6 — CID 161077021

About 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid

2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 161077021) has the molecular formula C99H99Br3N6O15S6 and a molecular weight of 2045.02 g/mol. Its IUPAC name is 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 161077021
• Molecular Formula: C99H99Br3N6O15S6
• Molecular Weight: 2045.02 g/mol
• Exact Mass: 2040.30
• IUPAC Name: 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
• SMILES: CC(C)(Sc1ccnc2ccc(Br)cc12)C(=O)O.CC(Sc1ccnc2ccc(Br)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(-c3ccc(OC)c(OC)c3)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(C3CC3)cc12)C(=O)O.CCC(Sc1ccnc2ccc(Br)cc12)C(=O)O.COc1ccc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)cc1
• InChI: InChI=1S/C23H25NO4S.C20H19NO3S.C18H21NO2S.2C13H12BrNO2S.C12H10BrNO2S/c1-5-23(6-2,22(25)26)29-21-11-12-24-18-9-7-15(13-17(18)21)16-8-10-19(27-3)20(14-16)28-4;1-20(2,19(22)23)25-18-10-11-21-17-9-6-14(12-16(17)18)13-4-7-15(24-3)8-5-13;1-3-18(4-2,17(20)21)22-16-9-10-19-15-8-7-13(11-14(15)16)12-5-6-12;1-13(2,12(16)17)18-11-5-6-15-10-4-3-8(14)7-9(10)11;1-2-11(13(16)17)18-12-5-6-15-10-4-3-8(14)7-9(10)12;1-7(12(15)16)17-11-4-5-14-10-3-2-8(13)6-9(10)11/h7-14H,5-6H2,1-4H3,(H,25,26);4-12H,1-3H3,(H,22,23);7-12H,3-6H2,1-2H3,(H,20,21);3-7H,1-2H3,(H,16,17);3-7,11H,2H2,1H3,(H,16,17);2-7H,1H3,(H,15,16)
• InChIKey: UFKILDZOWUWCPW-UHFFFAOYSA-N
• XLogP: 26.84
• TPSA: 328.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.02
LogP ≤ 5	26.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid (CID 161077021) is 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccnc2ccc(Br)cc12)C(=O)O.CC(Sc1ccnc2ccc(Br)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(-c3ccc(OC)c(OC)c3)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(C3CC3)cc12)C(=O)O.CCC(Sc1ccnc2ccc(Br)cc12)C(=O)O.COc1ccc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)cc1.

What is the InChIKey of 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?

The InChIKey is UFKILDZOWUWCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S.C20H19NO3S.C18H21NO2S.2C13H12BrNO2S.C12H10BrNO2S/c1-5-23(6-2,22(25)26)29-21-11-12-24-18-9-7-15(13-17(18)21)16-8-10-19(27-3)20(14-16)28-4;1-20(2,19(22)23)25-18-10-11-21-17-9-6-14(12-16(17)18)13-4-7-15(24-3)8-5-13;1-3-18(4-2,17(20)21)22-16-9-10-19-15-8-7-13(11-14(15)16)12-5-6-12;1-13(2,12(16)17)18-11-5-6-15-10-4-3-8(14)7-9(10)11;1-2-11(13(16)17)18-12-5-6-15-10-4-3-8(14)7-9(10)12;1-7(12(15)16)17-11-4-5-14-10-3-2-8(13)6-9(10)11/h7-14H,5-6H2,1-4H3,(H,25,26);4-12H,1-3H3,(H,22,23);7-12H,3-6H2,1-2H3,(H,20,21);3-7H,1-2H3,(H,16,17);3-7,11H,2H2,1H3,(H,16,17);2-7H,1H3,(H,15,16).

What are the key properties of 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?

2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 2045.02 g/mol, XLogP of 26.84, 29 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 161077021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).